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Currently there are only three transition metals—cobalt, nickel, and manganese—used in most commercial cathodes. That limited choice constrains battery design. What’s more, their availability is limited. Demand for cobalt has been booming, and more than 45 percent of the world’s cobalt production now goes to lithium-ion batteries, Ceder noted.
“It’s not scalable,” he said. “If we’re ever to all drive electric vehicles, there’s no way a cobalt-only technology can make it.”
The research started two years ago after Ceder’s group discovered that a so-called “disordered” cathode structure, previously dismissed by battery designers, could indeed be workable. This prompted the group to look into how and when oxygen is active in lithium-excess cathodes, which are similar in structure to disordered cathodes.
Ceder’s group developed a novel methodology of utilizing quantum mechanical simulations to study electron charge transfer in cathode materials with high accuracy. They used supercomputer facilities at the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility hosted at Berkeley Lab, and the Extreme Science and Engineering Discovery Environment (XSEDE), led by the University of Illinois.
The findings will allow scientists to approach battery design more rationally. “Now we understand how the oxygen is oxidized and how it competes with transition metals in oxidation,” Seo said. “We now know how to manipulate transition metal and oxygen oxidation to achieve higher energy density cathodes.”
It will also give them more options. “We can now use 15 or 20 different transition metals,” Ceder said. “We can use a much broader range of chemistry to look for cathodes, and we know exactly the kind of structures we want to engineer.”
The research was supported by DOE’s Office of Vehicle Technologies, the Robert Bosch Corporation, and Umicore Specialty Oxides and Chemicals.
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